[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate

C38H38FNO11 — CID 122179380

IUPAC[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate
SMILESCOc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c1)C2
InChIInChI=1S/C38H38FNO11/c1-43-24-18-29(45-3)25-20-34(36(50-30(25)19-24)23-16-32(47-5)37(49-7)33(17-23)48-6)51-38(42)22-10-11-26(39)27(15-22)40-35(41)13-9-21-8-12-28(44-2)31(14-21)46-4/h8-19,34,36H,20H2,1-7H3,(H,40,41)/b13-9+/t34-,36-/m1/s1
InChIKeyPADLVMZGAOPLPG-YVFVJLBGSA-N
MW703.72 g/mol
LogP6.44
Rot. Bonds13

About [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate

[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate (PubChem CID 122179380) has the molecular formula C38H38FNO11 and a molecular weight of 703.72 g/mol. Its IUPAC name is [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate.

Molecular Properties

Compound Name[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate
PubChem CID122179380
Molecular FormulaC38H38FNO11
Molecular Weight703.72 g/mol
Exact Mass703.24
IUPAC Name[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate
SMILESCOc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c1)C2
InChIInChI=1S/C38H38FNO11/c1-43-24-18-29(45-3)25-20-34(36(50-30(25)19-24)23-16-32(47-5)37(49-7)33(17-23)48-6)51-38(42)22-10-11-26(39)27(15-22)40-35(41)13-9-21-8-12-28(44-2)31(14-21)46-4/h8-19,34,36H,20H2,1-7H3,(H,40,41)/b13-9+/t34-,36-/m1/s1
InChIKeyPADLVMZGAOPLPG-YVFVJLBGSA-N
XLogP6.44
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.72
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate?
The IUPAC name of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate (CID 122179380) is [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate.
What is the SMILES notation for [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate?
The canonical SMILES for [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate is COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c1)C2.
What is the InChIKey of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate?
The InChIKey is PADLVMZGAOPLPG-YVFVJLBGSA-N. The full InChI is InChI=1S/C38H38FNO11/c1-43-24-18-29(45-3)25-20-34(36(50-30(25)19-24)23-16-32(47-5)37(49-7)33(17-23)48-6)51-38(42)22-10-11-26(39)27(15-22)40-35(41)13-9-21-8-12-28(44-2)31(14-21)46-4/h8-19,34,36H,20H2,1-7H3,(H,40,41)/b13-9+/t34-,36-/m1/s1.
What are the key properties of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate?
[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate has a molecular weight of 703.72 g/mol, XLogP of 6.44, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 122179380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).